(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one

C17H20F3N3O — CID 71088526

IUPAC(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one
SMILESCC1C2Cc3cnc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](N)C2
InChIInChI=1S/C17H20F3N3O/c1-9-13-4-10-7-22-14(17(18,19)20)5-11(10)8-23(13)15(24)16(9)3-2-12(21)6-16/h5,7,9,12-13H,2-4,6,8,21H2,1H3/t9?,12-,13?,16+/m1/s1
InChIKeyJNNWHQLSAPIPGQ-WERUQRNVSA-N
MW339.36 g/mol
LogP2.50
Rot. Bonds

About (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one

(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one (PubChem CID 71088526) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one.

Molecular Properties

Compound Name(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one
PubChem CID71088526
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one
SMILESCC1C2Cc3cnc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](N)C2
InChIInChI=1S/C17H20F3N3O/c1-9-13-4-10-7-22-14(17(18,19)20)5-11(10)8-23(13)15(24)16(9)3-2-12(21)6-16/h5,7,9,12-13H,2-4,6,8,21H2,1H3/t9?,12-,13?,16+/m1/s1
InChIKeyJNNWHQLSAPIPGQ-WERUQRNVSA-N
XLogP2.50
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one?
The IUPAC name of (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one (CID 71088526) is (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one.
What is the SMILES notation for (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one?
The canonical SMILES for (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one is CC1C2Cc3cnc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](N)C2.
What is the InChIKey of (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one?
The InChIKey is JNNWHQLSAPIPGQ-WERUQRNVSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-9-13-4-10-7-22-14(17(18,19)20)5-11(10)8-23(13)15(24)16(9)3-2-12(21)6-16/h5,7,9,12-13H,2-4,6,8,21H2,1H3/t9?,12-,13?,16+/m1/s1.
What are the key properties of (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one?
(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one has a molecular weight of 339.36 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one is sourced from PubChem (CID 71088526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).